Task 38621086
| Name | hif2a_A35_A24_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1105_2 |
| Workunit | 31561954 |
| Created | 19 Apr 2026, 18:24:30 UTC |
| Sent | 19 Apr 2026, 18:24:34 UTC |
| Report deadline | 24 Apr 2026, 18:24:34 UTC |
| Received | 20 Apr 2026, 10:52:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649121 |
| Run time | 2 hours 28 min 3 sec |
| CPU time | 2 hours 28 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,233.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.93 MB |
| Peak swap size | 11.12 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:35:53 (34008): wrapper (7.9.26016): starting
11:35:53 (34008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
11:35:54 (34008): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:35:54 (34008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835200} normal block at 0x000001E8608FF360, 8 bytes long.
Data: < ` > 00 00 8B 60 E8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001E862647F40, 1080 bytes long.
Data: < 4 > 90 08 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E8608F2310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:49:58 (34932): wrapper (7.9.26016): starting
14:49:58 (34932): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:47:22 (34932): C:/Windows/system32/cmd.exe exited; CPU time 3494.812500
15:47:22 (34932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 77501172 bytes.
Dumping objects ->
{1630} normal block at 0x000001C268760FE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1619} normal block at 0x000001C268760F00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1608} normal block at 0x000001C268761590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1597} normal block at 0x000001C2687614B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x000001C268761050, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1555} normal block at 0x000001C268751AB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1542} normal block at 0x000001C268768F10, 8 bytes long.
Data: < h > 00 00 C4 68 C2 01 00 00
{309} normal block at 0x000001C2687685B0, 8 bytes long.
Data: < vh > D0 8F 76 68 C2 01 00 00
{300} normal block at 0x000001C268753270, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001C2687686A0, 16 bytes long.
Data: < <vh > C8 3C 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C2687687E0, 16 bytes long.
Data: < <vh > A0 3C 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C268765600, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001C268768C40, 16 bytes long.
Data: <x<vh > 78 3C 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C268768A60, 16 bytes long.
Data: <P<vh > 50 3C 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C2687680B0, 16 bytes long.
Data: <(<vh > 28 3C 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C2687684C0, 16 bytes long.
Data: < <vh > 00 3C 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C268761520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001C268768880, 16 bytes long.
Data: <X uh > 58 01 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C268765300, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001C268768470, 16 bytes long.
Data: <0 uh > 30 01 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C268768790, 16 bytes long.
Data: < uh > 08 01 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C268768B50, 16 bytes long.
Data: < uh > E0 00 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C268768420, 16 bytes long.
Data: < uh > B8 00 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C268768650, 16 bytes long.
Data: < uh > 90 00 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C2687682E0, 16 bytes long.
Data: <h uh > 68 00 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C268764BE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001C268768830, 16 bytes long.
Data: <@ uh > 40 00 75 68 C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C268750040, 320 bytes long.
Data: <0 vh Kvh > 30 88 76 68 C2 01 00 00 E0 4B 76 68 C2 01 00 00
{279} normal block at 0x000001C268768290, 16 bytes long.
Data: < ;vh > E0 3B 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C2687683D0, 16 bytes long.
Data: < ;vh > B8 3B 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C268765420, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001C268768740, 16 bytes long.
Data: < ;vh > 90 3B 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C268765120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001C268768970, 16 bytes long.
Data: < :vh > D8 3A 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C268768380, 16 bytes long.
Data: < :vh > B0 3A 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C2687681F0, 16 bytes long.
Data: < :vh > 88 3A 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C268768560, 16 bytes long.
Data: <`:vh > 60 3A 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C268768600, 16 bytes long.
Data: <8:vh > 38 3A 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C268768060, 16 bytes long.
Data: < :vh > 10 3A 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C268768EC0, 16 bytes long.
Data: < vh > 90 0E 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C268760E90, 40 bytes long.
Data: < vh uh > C0 8E 76 68 C2 01 00 00 B0 1A 75 68 C2 01 00 00
{265} normal block at 0x000001C268768510, 16 bytes long.
Data: < 9vh > F0 39 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C2687681A0, 16 bytes long.
Data: < 9vh > C8 39 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C268765240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001C268768E70, 16 bytes long.
Data: < 9vh > A0 39 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C2687639A0, 992 bytes long.
Data: <p vh @Rvh > 70 8E 76 68 C2 01 00 00 40 52 76 68 C2 01 00 00
{97} normal block at 0x000001C2687651E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001C26875F0F0, 16 bytes long.
Data: < vh > 80 12 76 68 C2 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001C268761280, 40 bytes long.
Data: < uh Qvh > F0 F0 75 68 C2 01 00 00 E0 51 76 68 C2 01 00 00
{74} normal block at 0x000001C26875F5A0, 16 bytes long.
Data: < l > 80 EA C0 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C26875EFB0, 16 bytes long.
Data: <@ l > 40 E9 C0 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C26875FAA0, 16 bytes long.
Data: < W l > F8 57 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C26875EF10, 16 bytes long.
Data: < W l > D8 57 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C26875F3C0, 16 bytes long.
Data: <P l > 50 04 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C26875EF60, 16 bytes long.
Data: <0 l > 30 04 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C26875F550, 16 bytes long.
Data: < l > E0 02 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C26875F4B0, 16 bytes long.
Data: < l > 10 04 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C26875EEC0, 16 bytes long.
Data: <p l > 70 04 BD 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C26875EDD0, 16 bytes long.
Data: < l > 18 C0 BB 6C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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